N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

C20H32N4OS — CID 56759369

IUPACN,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESCSc1cccc(CN2CCN(C)C3(CCN(C(=O)N(C)C)CC3)C2)c1
InChIInChI=1S/C20H32N4OS/c1-21(2)19(25)24-10-8-20(9-11-24)16-23(13-12-22(20)3)15-17-6-5-7-18(14-17)26-4/h5-7,14H,8-13,15-16H2,1-4H3
InChIKeyRJCBXPKYXXMBDV-UHFFFAOYSA-N
MW376.57 g/mol
LogP2.67
Rot. Bonds3

About N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (PubChem CID 56759369) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
PubChem CID56759369
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC NameN,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
SMILESCSc1cccc(CN2CCN(C)C3(CCN(C(=O)N(C)C)CC3)C2)c1
InChIInChI=1S/C20H32N4OS/c1-21(2)19(25)24-10-8-20(9-11-24)16-23(13-12-22(20)3)15-17-6-5-7-18(14-17)26-4/h5-7,14H,8-13,15-16H2,1-4H3
InChIKeyRJCBXPKYXXMBDV-UHFFFAOYSA-N
XLogP2.67
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide with MolForge

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Related Compounds

2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
CID 97140555
1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 74241252
furan-2-yl-[1-methyl-4-[(3-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]methanone
CID 56745078
N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(3-methylsulfanylphenyl)methyl]furan-2-carboxamide
CID 74232354
N,1-dimethyl-N-[(3-methylsulfanylphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 131948127
1,10-dimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845317
3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 97204100
1,1-dimethyl-3-[[5-[(3-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70774205
9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 95191645
4-[3-(3-chlorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110413921
2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72867341
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618

Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide (CID 56759369) is N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is CSc1cccc(CN2CCN(C)C3(CCN(C(=O)N(C)C)CC3)C2)c1.
What is the InChIKey of N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is RJCBXPKYXXMBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c1-21(2)19(25)24-10-8-20(9-11-24)16-23(13-12-22(20)3)15-17-6-5-7-18(14-17)26-4/h5-7,14H,8-13,15-16H2,1-4H3.
What are the key properties of N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide?
N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 376.57 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4-[(3-methylsulfanylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 56759369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).